Crystallography Open Database

Information card for entry 1557041

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Structure parameters

Formula	C40 H49 Br N2 O
Calculated formula	C40 H49 Br N2 O
SMILES	[Br-].OC.n1(c([n+](cc1)c1c(cccc1C(C)C)C(C)C)c1ccc(cc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C
Title of publication	A crystalline C5-protonated 1,3-imidazol-4-ylidene.
Authors of publication	Rottschäfer, Dennis; Glodde, Timo; Neumann, Beate; Stammler, Hans-Georg; Ghadwal, Rajendra S.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	13
Pages of publication	2027 - 2030
a	11.1088 ± 0.0001 Å
b	21.1979 ± 0.0002 Å
c	15.9518 ± 0.0002 Å
α	90°
β	108.641 ± 0.001°
γ	90°
Cell volume	3559.32 ± 0.07 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557041.cif
248829	2020-03-05	cif/ Updating files of 1557041, 1557042, 1557043, 1557044 Original log message: Adding full bibliography for 1557041--1557044.cif.	1557041.cif
246847	2020-01-15	cif/ Adding structures of 1557041, 1557042, 1557043, 1557044 via cif-deposit CGI script.	1557041.cif